Molecule

ID:54332

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅NO₃
Molecular Mass
185.2203
Exact Mass
185.10519335
Charge
0
InChI
InChI=1S/C9H15NO3/c1-6(8(12)13)5-7(11)10-9(2,3)4/h1,5H2,2-4H3,(H,10,11)(H,12,13)
InChIKey
USLAZOKCZQHCBI-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C)(C)C)CC(=C)C(=O)O
Isomeric Smiles
C(NC(=O)CC(=C)C(=O)O)(C)(C)C
Calculated Properties
JChem
Acid pKa
4.744393
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.30159917
LogD (pH = 7.4)
-2.0785494
Log P
0.5235178
Molar Refractivity
48.4394
Polarizability
18.825186
Polar Surface Area
66.4
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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